(3aR,5S,8aR,9aR)-3-{[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 195185
• Molecular Formular: C19H31NO4
• Molecular Mass: 337.45374
• Monoisotopic Mass: 337.22530848
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CNC(CO)(CO)C
• Canonical SMILES: OCC(NCC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)(CO)C
• InChI: InChI=1S/C19H31NO4/c1-12-5-4-6-18(2)8-16-13(7-15(12)18)14(17(23)24-16)9-20-19(3,10-21)11-22/h7,12-14,16,20-22H,4-6,8-11H2,1-3H3/t12-,13+,14?,16+,18+/m0/s1
• InChIKey: RWZIHELHZIFYEH-ULBSUTOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-{[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-3-{[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl}-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164251095
• PubChem CID: 16398519

CALCULATED PROPERTIES

• Acid pKa: 14.413801
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8792281
• LogD (pH = 7.4): -0.41498202
• Log P: 1.163454
• Molar Refractivity: 92.5663 cm^3
• Polarizability: 36.83462 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds